GENERAL INFO

Title: 000288918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1274.64917563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4138 -2.3244 -1.2789 4.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4100 -129.5567 -130.1860 -0.0167 3.6455 1.6118

JOB |

Energies

Energy Value Units
SCF Done: -1274.64912872 Eh
Zero-point correction 0.260634 Eh
Thermal correction to Energy 0.279520 Eh
Thermal correction to Enthalpy 0.280464 Eh
Thermal correction to Gibbs Free Energy 0.212072 Eh
Sum of electronic and zero-point Energies -1274.388494 Eh
Sum of electronic and thermal Energies -1274.369609 Eh
Sum of electronic and thermal Enthalpies -1274.368665 Eh
Sum of electronic and thermal Free Energies -1274.437056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3830 2.4565 1.1006 4.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8651 -128.4004 -130.7740 -0.7000 -1.4779 1.7391

Report data Creative Commons License
This HTML file Creative Commons License